#! /bin/sh
AMS_JOBNAME=nosym $AMSBIN/ams << eor
Task SinglePoint
Properties
NormalModes true
End
System
Atoms
H -0.4 0 0.1
H 0.4 0 -0.1
End
Lattice
2.645886 0 0
0 2.645886 0
End
End
Engine DFTB
Model SCC-DFTB
ResourcesDir Dresden
useSymmetry no
Repulsion
forcePolynomial true
End
KSpace
Type Symmetric
Symmetric KInteg=3
End
EndEngine
eor
AMS_JOBNAME=sym $AMSBIN/ams << eor
Task SinglePoint
Properties
NormalModes true
End
System
Atoms
H -0.4 0 0.1
H 0.4 0 -0.1
End
Lattice
2.645886 0 0
0 2.645886 0
End
End
Engine DFTB
Model SCC-DFTB
ResourcesDir Dresden
Repulsion
forcePolynomial true
End
KSpace
Type Symmetric
Symmetric KInteg=3
End
EndEngine
eor